UOW
Summary
| Name: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide |
| Formula: | C28 H31 Cl N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 567.036 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H31ClN6O5/c1-16(26(37)33-23(15-36)17-5-8-30-24(12-17)39-2)35-14-19-4-3-18(11-21(19)27(35)38)25-22(29)13-31-28(34-25)32-20-6-9-40-10-7-20/h3-5,8,11-13,16,20,23,36H,6-7,9-10,14-15H2,1-2H3,(H,33,37)(H,31,32,34)/t16-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | ZLOVQLWPDDOBBX-WAIKUNEKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccn1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl |
| SMILES | CACTVS | 3.385 | COc1cc(ccn1)[CH](CO)NC(=O)[CH](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C(=O)N[C@H](CO)c1ccnc(c1)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC(CO)c1ccnc(c1)OC)N2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl |
